基于界面热阻等效模型的超导磁体热输运分析

为解决直接冷却超导磁体中接触界面热阻造成的传热不连续问题,以实验数据为依据采用等效模型模拟接触界面热阻;基于有限元理论分析界面热阻对超导磁体热输运的影响;仿真结果表明等效模型的采用有助于解决低温下超导磁体接触界面间传热的不连续性问题,为研究高温超导磁体的热输运机理提供了一种新思路.     

Molecular dynamics simulation of gas diffusion behavior in polyethylene terephthalate/aluminium/polyethylene interface

Molecular dynamics (MD) simulations were performed to estimate the diffusion coefficients of O₂ and H₂O molecules in polyethylene terephthalate/aluminum/polyethylene interface at the temperature of 298 K. It came out that the diffusion coefficient of gasses in the interface is smaller than that of a single polymer, and the diffusion coefficients compare well with experimental data as well as previously published work. Furthermore, the diffusion coefficients of H₂O molecules in the interface are preferable to that of O₂ molecules. Interestingly, the largest diffusion coefficient was detected in the polyethylene terephthalate/aluminum(1 0 0)/polyethylene interface, while the smallest value of the diffusion coefficients was found in the polyethylene terephthalate/aluminum(1 1 1)/polyethylene interface. Calculation and analysis of the interaction between aluminum and polymers indicated that the interaction of polymer/aluminum(1 1 0) has the most interface strength, and crystal density of the metal surface has a definite effect on the planar interface energy. What’s more, the figure of gas molecule concentration is further resulted that the interface make contribution to adsorption of gas molecules. Moreover, the diffusion is belonging to the Einstein diffusion in the multilayer materials, and this work provides some key clues to improve the performance of polymer materials.     

Theoretical and experimental investigation on enhanced thermal behaviour in chunk-shaped nano ZnO

Thermal properties of chunk-shaped ZnO nanostructures are studied for diffusivity, conductivity, and effusivity by photoacoustics (PA) and simulation methods. Thermal conductivity of nano ZnO was determined from simulation in the temperature range of 100–1000 K. Thermal conductivity of ZnO nanostructures at room temperature is approximately 52 and 128 times lower than that of bulk ZnO for PA and simulation, respectively. For simulation, Tersoff potential is used for the interatomic interaction. The velocity autocorrelation function and Green–Kubo relation are used to compute the thermal conductivity.     

光学性质对超快激光辐照下铜膜热响应的影响

在超快激光照射过程中,金属靶材的光学性质是动态变化的。采用双温模型与分子动力学结合法,考虑动态和常数光学性质两种情况,对不同脉宽的超快激光照射下铜薄膜的热响应进行了模拟研究。其中,常数光学性质包括由激光沉积能量相等计算得到的等效平均反射率和室温下的吸收系数。结果表明:两种情况下的电子温度和晶格温度均差别较小,尤其是脉宽远小于电子-晶格弛豫时间的飞秒激光; 而当激光脉宽相当于或大于电子-晶格弛豫时间时,如皮秒激光,光学性质的动态变化对材料的熔化和重凝的影响则比较明显。     

The interface structure of nano-SiO2/PA66 composites and its influence on material's mechanical and thermal properties

The PA66-based nanocomposites containing surface-modified nano-SiO₂ were prepared by melt compounding. The interface structure formed in composite system was investigated by thermogravimetric analysis (TGA), Fourier-transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). The influence of interface structure on material's mechanical and thermal properties was also studied. The results indicated that the PA66 chains were attached to the surface of modified-silica nanoparticles by chemical bonding and physical absorption mode, accompanying the formation of the composites network structure. With the addition of modified silica, the strength and stiffness of composites were all reinforced: the observed increase depended on the formation of the interface structure based on hydrogen bonding and covalent bonding. Furthermore, the differential scanning calorimetry (DSC) and dynamic mechanical analysis (DMA) showed that the presence of modified silica could affect the crystallization behavior of the PA66 matrix and lead to glass transition temperature of composites a shift to higher temperature.     

金红石型氧化物晶体结构与性能的分子动力学研究

采用分子动力学的方法,利用新的势能模型,对金红石型氧化物TiO2,GeO2和SnO2完整晶体的热性能和随压力变化特性进行计算模拟;在完整晶体中,引入肖特基型点缺陷,以研究和比较两种状态下的差别,井对GeO2-SnO2固溶体的高温固溶状态进行计算模拟。     

Surface/interface issues in THz electronics

Basic THz elements are produced by standard semiconductor science and technology. Therefore, three main material systems are used. These are first of all semiconductors, for active and passive layer formation; metals, for interconnect and contact formation; and insulators, for passivation and isolation purposes. Additionally, these materials are structured in order to produce a device with desired dimensions and characteristics. Semiconductor surfaces, in particular suffer considerable changes during technological processing. Thus, surface and interface issues are essential here to be considered. Semiconductor–dielectric, semiconductor–metal, and semiconductor–semiconductor interfaces as well as surface effects for the case of GaAs are discussed in detail from the point of view of Schottky diodes and heterostructure-based devices for THz applications.     

Study of Zinc Oxide nano/micro rods grown on ITO and glass substrates

Highly oriented multilinked ZnO nano and micro rods were deposited using aqueous solution growth technique on ITO and glass substrates. Their study provides a basic understanding of effect of the base material on the growth of nanorods. An equimolar aqueous solution of Zinc nitrate and hexamine (HMT) was used for the preparation of ZnO nanorods arrays. ZnO was deposited on ITO and glass substrates after establishing the optimal pH and concentration, which yield the best substrate coverage for precursor solution. To achieve uniform growth and high density of ZnO nanorods, the prepared solution was heated at certain constant temperature. The experimental results have been obtained by using Scanning Electron Microscope (SEM), X-ray diffractometer (XRD) and Fluorescence Spectroscope which shows highly oriented nanorods perpendicular to the surface of substrates and a comparative study of ITO and glass grown nanorod arrays shows that the structural chemistry of the substrate clearly affects the growth nanostructures. The high variation in optical properties can be attributed by the heating temperatures and limited presence of reactants available for the controlled growth on substrates. It is also observed confined and decreased particle size with enhanced nucleation on ITO substrate as compared to glass. Due to the physical limitations in the growth, this kinetically controlled nucleation would be responsible for producing the highly uniform, dense and perpendicularly oriented nanorods.     

微纳尺度光纤布拉格光栅折射率传感的理论研究

亚波长直径微纳光纤强倏逝场传输的光学特性,使其对周围介质折射率的变化具有极高的灵敏度.本文提出一种基于微纳尺度光纤布拉格光栅(MNFBG)的折射率传感器,结合微纳光纤倏逝场传输和光纤布拉格光栅(FBG)强波长选择的特性来实现高精度折射率传感,对其制备可行性进行了讨论.论文中对MNFBG折射率传感机理进行了深入的理论分析,并使用OptiGrating软件进行了数值模拟,模拟数据显示MNFBG折射率测量的灵敏度随着光纤半径的减小而增加,其中光纤半径为400 nm的MNFBG灵敏度可达到993 nm/RIU,相比于包层蚀刻的FBG灵敏度增加了170倍,说明MNFBG对发展微型化、高灵敏度折射率传感器具有良好的应用前景. 关键词： 微纳光纤 光纤布拉格光栅 折射率传感     

U_(1-x)Pu_xO_2热膨胀性质分子动力学模拟研究

基于部分离子势函数的分子动力学方法,研究了U_(1-x)Pu_xO_2(x=0.07,0.15,0.25和0.5)在300—3000 K温度范围和0—1.5 GPa下的热力学性质,研究发现,在等压和不同温度下,随着钚(Pu)比率的增加,U_(1-x)Pu_xO_2的晶格常数线性减小,线性膨胀系数有所增大,等温压缩系数减小,通过拟合得到了零压下U_(1-x)Pu_xO_2晶格常数和线膨胀系数随Pu比率变化的经验表达式。     

KDP晶体固-液界面吸附行为的分子模拟研究

通过构建晶体表面-KDP分子界面吸附结构模型, 采用分子动力学和密度泛函计算方法研究KDP分子在(001)和(010)面吸附的物理化学过程, 考察了温度对物理吸附行为的影响. 研究表明: KDP晶体表面的吸附过程和生长习性主要由化学吸附主导, 化学吸附能的计算表明[K-O₈]基元在(001)界面的结合能是(010)界面结合能的2.86倍; 在饱和温度附近, [H₂PO₄]^-阴离子在KDP界面的物理结合能随温度的变化呈现振荡特征, 溶液中有较多的离子团簇形成, 溶液变得很不稳定; 当温度从323 K降低至308 K时, 水分子在界面的结合能总体呈下降趋势, 而KDP分子在界面的吸附能总体呈上升趋势, 脱水过程是水分子和[H₂PO₄]^-阴离子在固液界面边界层竞争吸附的结果. 研究结果对确足晶体生长界面动力学过程发展和完善晶体生长理论有重要意义. 关键词： 分子动力学 双层结构模型 结合能     

纳米尺度下Si/Ge界面应力释放机制的分子动力学研究

采用分子动力学方法研究了纳米尺度下硅(Si)基锗(Ge)结构的Si/Ge界面应力分布特征,以及点缺陷层在应力释放过程中的作用机制.结果表明:在纳米尺度下, Si/Ge界面应力分布曲线与Ge尺寸密切相关,界面应力下降速度与Ge尺寸存在近似的线性递减关系;同时,在Si/Ge界面处增加一个富含空位缺陷的缓冲层,可显著改变Si/Ge界面应力分布,在此基础上对比分析了点缺陷在纯Ge结构内部引起应力变化与缺陷密度的关系,缺陷层的引入和缺陷密度的增加可加速界面应力的释放.参考对Si/Ge界面结构的研究结果,可在Si基纯Ge薄膜生长过程中引入缺陷层,并对其结构进行设计,降低界面应力水平,进而降低界面处产生位错缺陷的概率,提高Si基Ge薄膜质量,这一思想在研究报道的Si基Ge膜低温缓冲层生长方法中初步得到了证实.     

镍基单晶高温合金γ/γ′（001）相界面上原子构型的分子动力学研究

用分子动力学方法研究了镍基单晶高温合金γ/γ′（001）相界面上三种各具特征的原子堆垛结构. 能量学计算发现，存在最优构型，动力学模拟显示不同构型的界面弛豫后，在相界面上都“成对”出现刃型错配位错. 相关计算表明体系能量、界面形成能及弛豫能都依赖于界面原子堆垛特征，而几何特征则具共性，即不同原子构型的界面具有同一的应力释放模式.     

镍基单晶高温合金γ/γ′（001）相界面上原子构型的分子动力学研究

用分子动力学方法研究了镍基单晶高温合金γ/γ′（001）相界面上三种各具特征的原子堆垛结构. 能量学计算发现，存在最优构型，动力学模拟显示不同构型的界面弛豫后，在相界面上都“成对”出现刃型错配位错. 相关计算表明体系能量、界面形成能及弛豫能都依赖于界面原子堆垛特征，而几何特征则具共性，即不同原子构型的界面具有同一的应力释放模式.     

中能质子入射的裂变产物质量分布计算

采用量子分子动力学(QMD)、统计衰变模型(SDM)和半经验的多模裂变模型方法计算了能量在200MeV附近的中能质子入射重核引起裂变的裂变产物质量分布,得到了与实验相符合的结果;同时对锕系核素和非锕系重核素分别给出了一组合理的多模裂变模型参数.     

Numerical distortion and effects of thermostat in molecular dynamics simulations of single-walled carbon nanotubes

In this paper, single-walled carbon nanotubes （SWCNTs） are studied through molecular dynamics （MD） simulation. The simulations are performed at temperatures of 1 and 300K separately, with atomic interactions characterized by the second Reactive Empirical Bond Order （REBO） potential, and temperature controlled by a certain thermostat, i.e. by separately using the velocity scaling, the Berendsen scheme, the Nose-Hoover scheme, and the generalized Langevin scheme. Results for a （5,5） SWCNT with a length of 24.5 nm show apparent distortions in nanotube configuration, which can further enter into periodic vibrations, except in simulations using the generalized Langevin thermostat, which is ascribed to periodic boundary conditions used in simulation. The periodic boundary conditions may implicitly be applied in the form of an inconsistent constraint along the axis of the nanotube. The combination of the inconsistent constraint with the cumulative errors in calculation causes the distortions of nanotubes. When the generalized Langevin thermostat is applied, inconsistently distributed errors are dispersed by the random forces, and so the distortions and vibrations disappear. This speculation is confirmed by simulation in the case without periodic boundary conditions, where no apparent distortion and vibration occur. It is also revealed that numerically induced distortions and vibrations occur only in simulation of nanotubes with a small diameter and a large length-to-diameter ratio. When MD simulation is applied to a system with a particular geometry, attention should be paid to avoiding the numerical distortion and the result infidelity.     

Numerical simulation on the influence of water spray in thermal plasma treatment of CF4 gas

Nitrogen thermal plasma generated by a non-transferred DC arc plasma torch was used to decompose tetrafluoromethane (CF₄). In the thermal decomposition process, water was used as a chemical reactant source. Two kinds of water spray methods were compared: water spray directly to the arc plasma flame and indirectly to the reactor tube wall. Although the same operating conditions of input power, waste gas, and sprayed water flow rate were employed for each water spray methods, a relatively higher decomposition rate was achieved in the case of water spray to the reactor wall. In order to investigate the effects of water spraying direction on the thermal decomposition process, a numerical simulation on the thermal plasma flow characteristics was carried out considering water injection in the reactor. The simulation was performed using commercial fluid dynamics software of the FLUENT, which is suitable for calculating a complex flow. From the results, it was revealed that water spray to the reactor wall and use of a relatively small quantity of water are more effective methods for decomposition of CF₄, because a sufficiently high temperature area and long reaction time can be maintained over large area.     

激光辐照热障涂层中平面应变问题的热弹性变分分析

 针对激光辐照热障涂层材料的平面应变问题，提出热障涂层热弹性分析的基本方程，对定常温度场给出级数形式解析解，并用最小余能原理和变分法分析了结构的热弹性应力场，研究了最大应力和界面应力的分布特征，并就一些物理参数的影响进行了讨论。结果表明，热障涂层的主要破坏因素为表面拉伸应力，界面应力相对较小，但在自由边界有集中现象，剥落应力大于剪切应力，是导致涂层破坏的重要原因。涂层厚度增加会改变厚度方向上的应力分布，界面应力向中心集中。     

Influence of surface modification of halloysite nanotubes and its localization in PP phase on mechanical and thermal properties of PP/ABS blends

Halloysite nanotubes (HNTs) have been successfully modified using polyethyleneimine (PEI). HNTs and PEI-modified HNTs-filled 80/20 (wt/wt) polypropylene (PP)/acrylonitrile butadiene styrene (ABS) blends and its nanocomposites in the presence of dual compatibilizer have been prepared by melt mixing technique. The refinement in matrix–droplet morphology, selective localization of PEI-modified HNTs, increase in crystallinity of PP phase, formation of β-form of PP crystals and improved dispersion of PEI-modified HNTs in PP phase has resulted in a remarkable improvement in tensile modulus, impact strength and thermal stability of PEI-modified HNTs-filled 80/20 (wt/wt) PP/ABS blends in presence of dual compatibilizer. The increase in tensile modulus, tensile strength and impact strength for PEI-modified HNTs-filled 80/20 (wt/wt) PP/ABS blends in presence of dual compatibilizer are 28.8, 26.6 and 38.5%, respectively.     

Behavior of oxygen in zinc oxide films through thermal annealing and its effect on sheet resistance

Behavior of oxygen in sputtering deposited ZnO films through thermal annealing and its effect on sheet resistance of the films were investigated. The crystallinities of the ZnO film were improved by post-deposition annealing in vacuum. However, the sheet resistance of ZnO film was dramatically decreased after post-deposition annealing in vacuum at more than 300 °C, while O₂ desorbed from the film. The oxygen vacancies which acted as donors were formed by the thermal annealing in vacuum. The sheet resistance of the films was recovered by annealing in oxygen ambient. In this paper, ¹⁸O₂ gas as an oxygen isotope was used as the annealing ambient in order to distinguish from ¹⁶O, which was constituent atom of the ZnO films. SIMS analysis revealed that ¹⁸O diffused into the ZnO film from the top surface by ¹⁸O₂ annealing. Therefore oxygen vacancies formed by the post-deposition annealing in vacuum could be compensated by the annealing in oxygen ambient.